Thioformaldehyde S-Methylide and Thioacetone S-Methylide: An Ab Initio MO Study of Structure and Cycloaddition Reactivity
โ Scribed by Reiner Sustmann; Willi Sicking; Rolf Huisgen
- Book ID
- 101831376
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 217 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0947-6539
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๐ SIMILAR VOLUMES
The equilibrium geometries and fundamental frequencies of Na S are calculated at HF, 2 ลฝ . ลฝ . ลฝ . MP2 FC, FU , and MP3 with the 6-31G d basis set and at HF and MP2 FC, FU with the ลฝ . ลฝ . ลฝ . 6-31G d basis set, respectively. The total energy at MP2 FU r6-31G d -optimized ลฝ . ลฝ . ลฝ . geometry is com
We report the results of an ab initio study of CI-. HOCI complexes. Structures and harmonic vibrational frequencies are determined using second-order Moller-Plesset perturbation theory and coupled-cluster methods. Two conformer S are found to be stable minima for the CI--HOCI complex. The minimum en